Concepedia

Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods

B. Govinda Rao, Eleonora E. Kim, Mark A. Murcko

Journal of Computer-Aided Molecular Design · 1996 · 23 citations · 20 references

DOI

Concepts

References

20

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +17

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

, , +4

A new force field for molecular mechanical simulation of nucleic acids and proteins

Scott J. Weiner, Peter A. Kollman, David A. Case et al. · Journal of the American Chemical Society · 1984 · 4.6K citations

, , +17

General parameterized SCF model for free energies of solvation in aqueous solution

Christopher J. Cramer, Donald G. Truhlar · Journal of the American Chemical Society · 1991 · 462 citations

, , +13

Structural effects on rates and equilibriums. XIX. Intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions

Jack Hine, Pradip K. Mookerjee · The Journal of Organic Chemistry · 1975 · 457 citations

, , +9